Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3984318

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(-c3ccccc3)n[nH]c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3984318
Phase Preclinical
Structure Type MOL
InChI Key GKXMHEVHFMPCFB-UHFFFAOYSA-N
3
Targets
20
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.8
MW (Da)
4.95
ALogP
2
HBA
1
HBD
49.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15ClF3N3O
MW 405.81
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

IC50 10 meas. best 7.94
Ki 10 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.94 7.94 11.5 5
P2X purinoceptor 7
CHEMBL4805
 Ki 7.09 7.09 81.3 5
P2X purinoceptor 7
CHEMBL2496
 IC50 6.71 6.71 194.8 5
P2X purinoceptor 7
CHEMBL2496
 Ki 6.13 6.13 741.0 3
Unchecked
CHEMBL612545
 Ki 6.13 6.13 741.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 11.5 nM 7.94 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 11.5 nM 7.94 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 11.5 nM 7.94 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 11.5 nM 7.94 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 11.5 nM 7.94 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 Ki = 81.3 nM 7.09 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 81.3 nM 7.09 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 81.3 nM 7.09 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 81.3 nM 7.09 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 81.3 nM 7.09 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 IC50 = 195.0 nM 6.71 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 195.0 nM 6.71 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 195.0 nM 6.71 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 195.0 nM 6.71 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 194.8 nM 6.71 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 Ki = 741.3 nM 6.13 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
Unchecked Ki = 741.0 nM 6.13 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
Unchecked Ki = 741.0 nM 6.13 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 741.0 nM 6.13 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 741.0 nM 6.13 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -

Data from ChEMBL 36 via Core Engine